Phase diagram and thermodynamic properties of solid magnesium in the quasiharmonic approximation

Journal Article · Mon Nov 01 04:00:00 EST 1993 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.48.13253· OSTI ID:5910279

Althoff, J D; Allen, P B; Wentzcovitch, R M ^[1]; Moriarty, J A ^[2]

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1. Department of Physics, State University of New York at Stony Brook, Stony Brook, New York 11794 (United States)
2. Lawrence Livermore National Laboratory, University of California, Livermore, California 94550 (United States)

Using a family of volume-dependent interatomic pair potentials derived from first principles, we calculate phonon properties and thermodynamic functions in the quasiharmonic approximation for the hcp and bcc phases of Mg over a wide range of volume and temperature. At atmospheric pressure, the calculated hcp phonon-dispersion curves and thermodynamic properties agree well with experiment. The pressure dependence of the Raman-active transverse-optical phonon mode also agrees well with very recent measurements. At high pressure, the temperature dependence of the hcp-bcc phase line is predicted, with values of the transition pressure ranging from 52 GPa at zero temperature to about 28 GPa at 1000 K.

• DOE Contract Number: AC02-76CH00016; W-7405-ENG-48
• OSTI ID: 5910279
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 48:18; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360102* -- Metals & Alloys-- Structure & Phase Studies
360104 -- Metals & Alloys-- Physical Properties
ALKALINE EARTH METALS
BCC LATTICES
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
DIAGRAMS
ELECTRONIC STRUCTURE
ELEMENTS
HCP LATTICES
HEXAGONAL LATTICES
MAGNESIUM
METALS
PHASE DIAGRAMS
PHONONS
PHYSICAL PROPERTIES
QUASI PARTICLES
THERMODYNAMIC PROPERTIES